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BioLiP

PDB CCD ID: WNQ
Number of entries in BioLiP: 2
Chemical formula: C12 H17 N3 O3 S
InChI: InChI=1S/C12H17N3O3S/c1-14-6-8-15(9-7-14)19(17,18)11-4-2-10(3-5-11)12(13)16/h2-5H,6-9H2,1H3,(H2,13,16)
InChIKey: DGYBGNBRDCUNEP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(N)=O
CACTVS 3.385CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)C(N)=O
OpenEye OEToolkits 2.0.7CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)C(=O)N
Name:4-(4-methylpiperazine-1-sulfonyl)benzamide
ZINC: ZINC000035360210
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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